(8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine

C14H14N2 — CID 91112646

IUPAC(8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine
SMILES[H]/N=C1\C2=C(C#C\C1=C\CCC)C=CCC=N2
InChIInChI=1S/C14H14N2/c1-2-3-6-11-8-9-12-7-4-5-10-16-14(12)13(11)15/h4,6-7,10,15H,2-3,5H2,1H3/b11-6-,15-13-
InChIKeyNRRWBUGTVDKUPL-OLNUMSTCSA-N
MW210.28 g/mol
LogP3.03
Rot. Bonds2

About (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine

(8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine (PubChem CID 91112646) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine.

Molecular Properties

Compound Name(8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine
PubChem CID91112646
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name(8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine
SMILES[H]/N=C1\C2=C(C#C\C1=C\CCC)C=CCC=N2
InChIInChI=1S/C14H14N2/c1-2-3-6-11-8-9-12-7-4-5-10-16-14(12)13(11)15/h4,6-7,10,15H,2-3,5H2,1H3/b11-6-,15-13-
InChIKeyNRRWBUGTVDKUPL-OLNUMSTCSA-N
XLogP3.03
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 69466877
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1-N-[(2E,4Z)-3-methylnona-2,4-dien-2-yl]but-3-yne-1,2-diimine
CID 89473276
(6Z)-6-[1-(ethylideneamino)ethylidene]cyclohexa-2,4-dien-1-imine
CID 89712823
2-methanimidoyl-N-methylcyclohepta-2,4,6-trien-1-imine
CID 123712431
(4Z)-5-ethenyl-4-N-ethylidene-3-N,6-dimethylhepta-4,6-diene-3,4-diimine
CID 123747560
1-(6-Ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine
CID 123986703
[7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine
CID 126612267
(2E,4Z)-6-methyl-2-[(methylideneamino)methylidene]hepta-4,6-diene-1,3-diimine
CID 139323966
ethane;(7Z)-7-[(ethylideneamino)methylidene]cyclohepta-2,5-dien-1-imine
CID 143157640
(6Z)-6-[(propylideneamino)methylidene]cyclohexa-2,4-dien-1-imine
CID 144226729
1-(2H-azepin-3-yl)ethanimine
CID 145130271

Frequently Asked Questions

What is the IUPAC name of (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine?
The IUPAC name of (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine (CID 91112646) is (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine.
What is the SMILES notation for (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine?
The canonical SMILES for (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine is [H]/N=C1\C2=C(C#C\C1=C\CCC)C=CCC=N2.
What is the InChIKey of (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine?
The InChIKey is NRRWBUGTVDKUPL-OLNUMSTCSA-N. The full InChI is InChI=1S/C14H14N2/c1-2-3-6-11-8-9-12-7-4-5-10-16-14(12)13(11)15/h4,6-7,10,15H,2-3,5H2,1H3/b11-6-,15-13-.
What are the key properties of (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine?
(8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine has a molecular weight of 210.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine is sourced from PubChem (CID 91112646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).